Investigation of interaction hydrogen sulfide with (5,0) and (5,5) single-wall carbon nanotubes by density functional theory method

Mohsen Oftadeh,Hassan Hadi Abdallah,Marzieh Gholamian

doi:10.1186/2228-5326-3-7

Mohsen Oftadeh, Hassan Hadi Abdallah + Show 1 more

Open Access

https://doi.org/10.1186/2228-5326-3-7

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Abstract

Herein, the interaction of hydrogen sulfide with inside and outside single-wall carbon nanotube of (5,0) and (5,5) is investigated using density functional theory at B3LYP/6-31G* level of theory in the gaseous phase by Gaussian 09. The adsorption energies, thermodynamic properties, highest occupied molecular orbital, lowest unoccupied molecular orbital, energy gaps, and partial charges of the interacting atoms are also studied during two kinds of rotation of hydrogen sulfide (H2S) molecules as vertical and horizontal to the main axes of the nanotube. For these systems, the binding energy of H2S-single-wall carbon nanotubes is low and the process is thermodynamically near-simultaneous.

Highlights

The discovery of carbon nanotubes (CNTs) has caused considerable interest in many different scientific areas to investigate their physical and mechanical properties toward the development of potential technological applications
Wei et al [14] demonstrated that multi-walled carbon nanotubes have extraordinarily highcurrent carrying capacity, sustaining current densities greater than 109 A/cm2
The results showed that the resisted desorption of SO2 on carbon nanotubes in dichloroethane solution increases at high humidity level (92%) and no change was observed in low humidity level, while there was no change in desorption of NO2 in the different levels of humidity

Summary

Introduction

The discovery of carbon nanotubes (CNTs) has caused considerable interest in many different scientific areas to investigate their physical and mechanical properties toward the development of potential technological applications. Carbon nanotubes have exceptionally high mechanical [2,3,4], electrical [5,6,7,8], and thermal conductivities [9,10,11] as well as high aspect ratio (length/diameter) and low density [12]. Single-walled carbon nanotube (SWCNT) properties are highly structure-/size-dependent and are influenced by atomic arrangement (chirality), nanotube diameter and length, and morphology or nanostructure. Wei et al [14] demonstrated that multi-walled carbon nanotubes have extraordinarily highcurrent carrying capacity, sustaining current densities greater than 109 A/cm. Wei et al [14] demonstrated that multi-walled carbon nanotubes have extraordinarily highcurrent carrying capacity, sustaining current densities greater than 109 A/cm2

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